(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C15H15F4NO4 — CID 129468398

IUPAC(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C[C@H](O)c1cccc(F)c1)N1CC[C@](C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C15H15F4NO4/c16-10-3-1-2-9(6-10)11(21)7-12(22)20-5-4-14(8-20,13(23)24)15(17,18)19/h1-3,6,11,21H,4-5,7-8H2,(H,23,24)/t11-,14-/m0/s1
InChIKeyDQVBOFVYMPZKSW-FZMZJTMJSA-N
MW349.28 g/mol
LogP2.11
Rot. Bonds4

About (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 129468398) has the molecular formula C15H15F4NO4 and a molecular weight of 349.28 g/mol. Its IUPAC name is (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID129468398
Molecular FormulaC15H15F4NO4
Molecular Weight349.28 g/mol
Exact Mass349.09
IUPAC Name(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(C[C@H](O)c1cccc(F)c1)N1CC[C@](C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C15H15F4NO4/c16-10-3-1-2-9(6-10)11(21)7-12(22)20-5-4-14(8-20,13(23)24)15(17,18)19/h1-3,6,11,21H,4-5,7-8H2,(H,23,24)/t11-,14-/m0/s1
InChIKeyDQVBOFVYMPZKSW-FZMZJTMJSA-N
XLogP2.11
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 129468398) is (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(C[C@H](O)c1cccc(F)c1)N1CC[C@](C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DQVBOFVYMPZKSW-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H15F4NO4/c16-10-3-1-2-9(6-10)11(21)7-12(22)20-5-4-14(8-20,13(23)24)15(17,18)19/h1-3,6,11,21H,4-5,7-8H2,(H,23,24)/t11-,14-/m0/s1.
What are the key properties of (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 349.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-3-(3-fluorophenyl)-3-hydroxypropanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 129468398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).